methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate

C17H17F3O2S — CID 126961905

IUPACmethyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate
SMILESC=CCC(/C=C/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C17H17F3O2S/c1-3-12-16(15(21)22-2,23-17(18,19)20)13-8-7-11-14-9-5-4-6-10-14/h3-11,13H,1,12H2,2H3/b11-7+,13-8+
InChIKeyVOOUWGPTWZRMBG-ZHSLHGDYSA-N
MW342.38 g/mol
LogP5.00
Rot. Bonds7

About methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate

methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate (PubChem CID 126961905) has the molecular formula C17H17F3O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate
PubChem CID126961905
Molecular FormulaC17H17F3O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Namemethyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate
SMILESC=CCC(/C=C/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C17H17F3O2S/c1-3-12-16(15(21)22-2,23-17(18,19)20)13-8-7-11-14-9-5-4-6-10-14/h3-11,13H,1,12H2,2H3/b11-7+,13-8+
InChIKeyVOOUWGPTWZRMBG-ZHSLHGDYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate?
The IUPAC name of methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate (CID 126961905) is methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate.
What is the SMILES notation for methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate?
The canonical SMILES for methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate is C=CCC(/C=C/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate?
The InChIKey is VOOUWGPTWZRMBG-ZHSLHGDYSA-N. The full InChI is InChI=1S/C17H17F3O2S/c1-3-12-16(15(21)22-2,23-17(18,19)20)13-8-7-11-14-9-5-4-6-10-14/h3-11,13H,1,12H2,2H3/b11-7+,13-8+.
What are the key properties of methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate?
methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate has a molecular weight of 342.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5E)-6-phenyl-2-prop-2-enyl-2-(trifluoromethylsulfanyl)hexa-3,5-dienoate is sourced from PubChem (CID 126961905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).